ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate

C22H27N3O4 — CID 137473076

IUPACethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
SMILESCCOC(=O)C(Cn1ccc(C)n1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H27N3O4/c1-3-28-21(26)19(13-25-11-10-14(2)24-25)29-22(27)23-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h10-12,19H,3-9,13H2,1-2H3,(H,23,27)
InChIKeyMMYCAFSYNKEBJR-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate

ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate (PubChem CID 137473076) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
PubChem CID137473076
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
SMILESCCOC(=O)C(Cn1ccc(C)n1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C22H27N3O4/c1-3-28-21(26)19(13-25-11-10-14(2)24-25)29-22(27)23-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h10-12,19H,3-9,13H2,1-2H3,(H,23,27)
InChIKeyMMYCAFSYNKEBJR-UHFFFAOYSA-N
XLogP3.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
CID 137472972
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridazin-3-ylpropanoate
CID 137472977
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
CID 158499287
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
CID 170188192
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
CID 170188196
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(1,2,4-triazol-1-yl)propanoate;ethyl 2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate;ethyl oxirane-2-carboxylate;1H-1,2,4-triazole
CID 159208158
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 175030196
ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150038070
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxybutyl)pyrazol-3-yl]sulfinylurea
CID 142587935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate?
The IUPAC name of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate (CID 137473076) is ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate is CCOC(=O)C(Cn1ccc(C)n1)OC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate?
The InChIKey is MMYCAFSYNKEBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-28-21(26)19(13-25-11-10-14(2)24-25)29-22(27)23-20-17-8-4-6-15(17)12-16-7-5-9-18(16)20/h10-12,19H,3-9,13H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate?
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate has a molecular weight of 397.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 137473076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).